Chemical Components in the PDB

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D5B : Summary

Code

D5B

One-letter code

X

Molecule name

[8-(azaniumylmethyl)anthracen-1-yl]methylazanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [8-(azaniumylmethyl)anthracen-1-yl]methylazanium

Formula

C16 H18 N2

Formal charge

2

Molecular weight

238.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12
SMILES OpenEye OEToolkits 2.0.6 c1cc2cc3cccc(c3cc2c(c1)C[NH3+])C[NH3+]
Canonical SMILES CACTVS 3.385 [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cc3cccc(c3cc2c(c1)C[NH3+])C[NH3+]

IUPAC InChI

InChI=1S/C16H16N2/c17-9-13-5-1-3-11-7-12-4-2-6-14(10-18)16(12)8-15(11)13/h1-8H,9-10,17-18H2/p+2

IUPAC InChI key

NTFMELQYTBAEQP-UHFFFAOYSA-P
D5B

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-21

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned